Dear all, I've been struggling lately to produce electronic bands for my system. The system is a slab of graphene/Tungsten di Selenide. The calculation terminates at the very first stage of the computation (scf) without a crash file in the output. The output and input files can be found in the following link (G-WSe2.in/out): https://drive.google.com/drive/folders/1trdcWUw7GKSw0zLQouxygpaKwOl7_2KM?usp=sharing
There are few points I'd like to share: - I've tried simplifying the input file by reducing the unnecessary flags in the input. This only helped with the continuation of the calculation without reaching convergence. - I've been successful producing bands for a similar system but with the Molybdenum di Selenide layer as the substrate. I didn't have any issues there so I suspected that the Tungsten di Selendie is the problem. Then I tried the scf calculation for Tungsten di Selenide layer alone by eliminating graphene atoms. See Wse2.in/out files in the link I mentioned earlier. - The system I'm interested in is practically a 2*1 supercell of 4:3 graphene/WSe2 cell. The QE recognizes it as you can see the following statement in the output: "Found symmetry operation: I + ( -0.5000 -0.5000 0.0000) This is a supercell, fractional translations are disabled" The scf computation for the 4:3 unitcell runs smoothly with similar input flags. Although I had to play with ecutrho and ecutwfc flags a little bit. This is the first step to the computation of a disordered system therefore I need to start with a 2*1 system. - I suspected that the change of W pseudopotential might be an option but I could not find any fully relativistic pbe PAW pps for W except the one I'm using currently (pslibrary1.0.0). - In a hopeless attempt, I set nosym to true and could see that it does not converge but continues to calculate without abrupt termination (See nosym.in/out files) I've been reading the QE users' queries about convergence especially the past few weeks and have tried lots of them for my case. Unfortunately, it didn't lead to any success. So I really appreciate it if you can help me with my calculation. Kind regards, -- Z. Khatibi School of Physics Trinity College Dublin
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